(9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C90H83F3N28O7 — CID 158984215

About (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158984215) has the molecular formula C90H83F3N28O7 and a molecular weight of 1725.84 g/mol. Its IUPAC name is (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158984215
• Molecular Formula: C90H83F3N28O7
• Molecular Weight: 1725.84 g/mol
• Exact Mass: 1724.70
• IUPAC Name: (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnc(C)o4)cnn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnco4)cnn2)[C@H]2CCN3C2)ccn1.O=C(NCCO)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C24H22N8O2.C24H22N8O.C23H20N8O2.C19H19F3N4O2/c1-14-9-16(5-7-25-14)19-3-4-20-23(28-19)32(18-6-8-31(20)13-18)24(33)29-22-10-17(11-27-30-22)21-12-26-15(2)34-21;1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18;1-14-8-15(4-6-25-14)18-2-3-19-22(27-18)31(17-5-7-30(19)12-17)23(32)28-21-9-16(10-26-29-21)20-11-24-13-33-20;20-19(21,22)13-3-1-2-12(10-13)15-4-5-16-17(24-15)26(18(28)23-7-9-27)14-6-8-25(16)11-14/h3-5,7,9-12,18H,6,8,13H2,1-2H3,(H,29,30,33);2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33);2-4,6,8-11,13,17H,5,7,12H2,1H3,(H,28,29,32);1-5,10,14,27H,6-9,11H2,(H,23,28)/t18-;19-;17-;14-/m0000/s1
• InChIKey: JPJHEHJPOMGGGR-BUMSNPICSA-N
• XLogP: 14.10
• TPSA: 397.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1725.84
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158984215) is (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cn[nH]c4)ccn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnc(C)o4)cnn2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnco4)cnn2)[C@H]2CCN3C2)ccn1.O=C(NCCO)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is JPJHEHJPOMGGGR-BUMSNPICSA-N. The full InChI is InChI=1S/C24H22N8O2.C24H22N8O.C23H20N8O2.C19H19F3N4O2/c1-14-9-16(5-7-25-14)19-3-4-20-23(28-19)32(18-6-8-31(20)13-18)24(33)29-22-10-17(11-27-30-22)21-12-26-15(2)34-21;1-15-10-17(5-7-25-15)20-2-3-21-23(29-20)32(19-6-9-31(21)14-19)24(33)30-22-11-16(4-8-26-22)18-12-27-28-13-18;1-14-8-15(4-6-25-14)18-2-3-19-22(27-18)31(17-5-7-30(19)12-17)23(32)28-21-9-16(10-26-29-21)20-11-24-13-33-20;20-19(21,22)13-3-1-2-12(10-13)15-4-5-16-17(24-15)26(18(28)23-7-9-27)14-6-8-25(16)11-14/h3-5,7,9-12,18H,6,8,13H2,1-2H3,(H,29,30,33);2-5,7-8,10-13,19H,6,9,14H2,1H3,(H,27,28)(H,26,30,33);2-4,6,8-11,13,17H,5,7,12H2,1H3,(H,28,29,32);1-5,10,14,27H,6-9,11H2,(H,23,28)/t18-;19-;17-;14-/m0000/s1.

What are the key properties of (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1725.84 g/mol, XLogP of 14.10, 12 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[5-(2-methyl-1,3-oxazol-5-yl)pyridazin-3-yl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[5-(1,3-oxazol-5-yl)pyridazin-3-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-methyl-4-pyridinyl)-N-[4-(1H-pyrazol-4-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158984215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).